A 5-parameter Morse interaction potential was constructed for atomic H on Ni. The adsorption and diffusion of a H atom on Ni (100), (111), and (110) surfaces were studied by using a classical pair potential. Characteristic data were obtained for adsorption sites and geometries, binding energies, and eigen vibrations, etc., of a H atom on Ni (100), (111), and (110) surfaces which agree with experimental values. The structures of the potential energy surfaces for these systems were studied systematically.

Key words: NICKEL, HYDROGEN, DIFFUSION, SURFACES ADSORPTION, POTENTIAL ENERGY SURFACES